MMsINC Database Search


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MMsINC code: MMs00797363

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCCCNC(=O)c1ncccc1

InChI:

InChI=1/C18H21N3O4/c1-24-14-10-13(11-15(12-14)25-2)17(22)20-8-5-9-21-18(23)16-6-3-4-7-19-16/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4376 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -2.66879	SlogP: 1.6487	Reactive groups: 0

Topological Properties
Globularity: 0.00546213	Sterimol/B1: 2.37583	Sterimol/B2: 2.37612	Sterimol/B3: 3.78606
Sterimol/B4: 6.55655	Sterimol/L: 21.7082

Surface and Volume Properties
Accessible surface: 649.175	Positive charged surface: 474.05	Negative charged surface: 175.125	Volume: 330.625
Hydrophobic surface: 519.61	Hydrophilic surface: 129.565

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.